2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide

C24H32N2O4 — CID 73388626

IUPAC2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1CCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H32N2O4/c1-2-25-22(28)15-20-23(29)24(30)21(16-27)26(20)14-6-7-17-10-12-19(13-11-17)18-8-4-3-5-9-18/h3-5,8-13,20-21,23-24,27,29-30H,2,6-7,14-16H2,1H3,(H,25,28)/t20-,21-,23-,24-/m1/s1
InChIKeyDORYBQLCCBCRGC-LUGTWXOSSA-N
MW412.53 g/mol
LogP1.58
Rot. Bonds9

About 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide

2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide (PubChem CID 73388626) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide
PubChem CID73388626
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1CCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H32N2O4/c1-2-25-22(28)15-20-23(29)24(30)21(16-27)26(20)14-6-7-17-10-12-19(13-11-17)18-8-4-3-5-9-18/h3-5,8-13,20-21,23-24,27,29-30H,2,6-7,14-16H2,1H3,(H,25,28)/t20-,21-,23-,24-/m1/s1
InChIKeyDORYBQLCCBCRGC-LUGTWXOSSA-N
XLogP1.58
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide?
The IUPAC name of 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide (CID 73388626) is 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1CCCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide?
The InChIKey is DORYBQLCCBCRGC-LUGTWXOSSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-2-25-22(28)15-20-23(29)24(30)21(16-27)26(20)14-6-7-17-10-12-19(13-11-17)18-8-4-3-5-9-18/h3-5,8-13,20-21,23-24,27,29-30H,2,6-7,14-16H2,1H3,(H,25,28)/t20-,21-,23-,24-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide?
2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide has a molecular weight of 412.53 g/mol, XLogP of 1.58, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide is sourced from PubChem (CID 73388626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).